GENERAL INFO

Title: 000177236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1410.56912423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2588 -0.7924 -3.0871 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0491 -157.4460 -157.3148 0.6344 -1.8948 -10.9850

JOB |

Energies

Energy Value Units
SCF Done: -1410.56922086 Eh
Zero-point correction 0.399998 Eh
Thermal correction to Energy 0.428790 Eh
Thermal correction to Enthalpy 0.429734 Eh
Thermal correction to Gibbs Free Energy 0.338379 Eh
Sum of electronic and zero-point Energies -1410.169223 Eh
Sum of electronic and thermal Energies -1410.140431 Eh
Sum of electronic and thermal Enthalpies -1410.139487 Eh
Sum of electronic and thermal Free Energies -1410.230842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1269 -2.0640 2.4397 3.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2304 -147.0196 -167.7740 -0.8444 -0.2415 3.5202

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